%0 Journal Article
%T Theoretical study of the elastic properties of titanium nitride<br>
%A Dong CHEN
%A Jingdong CHEN
%A Yinglu ZHAO
%A Benhai YU
%A Chunlei WANG
%A Deheng SHI
%A <br>
%J 金属学报(英文版)
%D 2009
%I 
%X The equilibrium lattice parameter, relative volume V/Vo, elastic constants Cij, and bulk modulus of titanium nitride are successfully obtained using the ab initio plane-wave pseudopotential (PW-PP) method within the framework of density functional theory. The quasi-harmonic Debye model, using a set of total energy vs molar volume obtained with the PW-PP method, is applied to the study of the elastic properties and vibrational effects. We analyze the relationship between the bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure and decreases with increasing temperature. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs func-tions.
%K Elastic constants
%K Debye temperature
%K Ab initio calculations
%K Titanium nitride<br>
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=AB188D3B70B071C57EB64E395D864ECE&jid=C19B08D052F5FD8445F4BB80A1A5D7BF&aid=4CD17D094EED06F9442E407722892570&yid=DE12191FBD62783C&vid=BC12EA701C895178&iid=0B39A22176CE99FB&sid=A020552C37306588&eid=04445C1D2BDA24EE&journal_id=1006-7191&journal_name=金属学报(英文版)&referenced_num=0&reference_num=30